Accuracy

mg(ii)c2o2 (dobxib)   1757 Mg(II)C2O2 (DOBXIB)

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    #  Species Formula
  1747 Magnesium oxideOMg
  1748 Magnesium oxide (Geo)OMg
  1749 Magnesium hydroxideHOMg
  1750 Magnesium hydride hydroxideH2OMg
  1751 Magnesium hydride hydroxide (Geo)H2OMg
  1752 Magnesium cyanide hydroxideHCNOMg
  1753 Magnesium cyanide hydroxide (Geo)HCNOMg
  1754 Magnesium di-hydroxideH2O2Mg
  1755 Magnesium di-hydroxide (Geo)H2O2Mg
  1756 Mg(II)C2O2 (DOBXIB) (Geo)C10H22O2Mg
  1757 Mg(II)C2O2 (DOBXIB) C10H22O2Mg
  1758 Mg(II)(Cp)CO2 (HUXSAU) (Geo)C18H26O2Mg
  1759 Mg(II)(Cp)CO2 (HUXSAU)C18H26O2Mg
  1760 MgHNO2 (Geo)HNO2Mg
  1761 MgH(ONO) (Geo)HNO2Mg
  1762 Mg(II)O4(2+) (INSMGC) (Geo)H8O4Mg
  1763 Mg(II)O4(2+) (INSMGC)H8O4Mg
  1764 Magnesium di-acetylacetonateC10H14O4Mg
  1765 Magnesium di-acetylacetonate (Geo)C10H14O4Mg
  1766 MgN3O2C16H11N5O4Mg
  1767 MgN3O2 (Geo)C16H11N5O4Mg


ΔHf: -101.3 kcal/mol,     REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
  
 PM7
Mg(II)C2O2 (DOBXIB)
 H=-101.3 HR=PW91D
 Mg     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.21905566 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.22036193 +1  110.3796609 +1    0.0000000 +0     1     2     0
  C     2.11562586 +1   98.8722797 +1 -104.7545368 +1     1     2     3
  C     2.34402379 +1   87.9240515 +1 -109.4896904 +1     3     1     2
  C     1.54383219 +1  109.8908991 +1   27.7738361 +1     5     3     1
  H     2.08428445 +1   97.7617177 +1  132.6243313 +1     3     1     5
  H     1.80776084 +1   60.8850845 +1   84.3164391 +1     7     3     1
  H     1.80206742 +1   59.9628440 +1   74.8408707 +1     8     7     3
  H     2.06416104 +1  142.3140527 +1 -104.4743415 +1     3     1     7
  H     1.80309871 +1   64.5647939 +1   40.3874819 +1    10     3     1
  H     1.11338433 +1   77.2128281 +1 -106.0185843 +1     5     3     6
  H     1.10416376 +1  136.2189421 +1  -99.2416585 +1     5     3    12
  H     1.11092378 +1  108.2417772 +1 -167.2361875 +1     6     5     3
  H     1.10563956 +1  109.7922309 +1 -114.2130149 +1     6     5    14
  H     1.08183256 +1  104.3016030 +1  -27.0585904 +1     4     1     2
  C     2.11581741 +1  100.7305595 +1 -151.3192615 +1     1     2     4
  C     1.42015526 +1  111.4994601 +1   49.4552470 +1     2     1     3
  C     1.43509972 +1  111.1164420 +1 -127.0588315 +1     2     1    18
  C     1.50493224 +1  111.9648294 +1  -15.6114348 +1    17     1     2
  H     1.08169465 +1  104.4321265 +1 -123.9722744 +1    17     1    20
  H     1.09329785 +1  111.3281935 +1  -63.8814021 +1    18     2     1
  H     1.10386454 +1  103.0982922 +1  118.6980843 +1    18     2    22
  H     1.09412517 +1  110.1072509 +1  117.5371051 +1    18     2    23
  C     1.54365522 +1  113.1723824 +1   39.6856470 +1    20    17     1
  H     1.10346355 +1  108.1196379 +1 -176.8146526 +1    19     2     1
  H     1.10262162 +1  109.2047077 +1 -119.1795235 +1    19     2    26
  H     1.11070238 +1  109.4843207 +1  120.8625839 +1    20    17    25
  H     1.10560248 +1  110.7324235 +1  115.3790615 +1    20    17    28
  H     1.11338424 +1  109.1450218 +1   38.0143489 +1    25    20    17
  H     1.10420181 +1  110.0932115 +1  115.4352938 +1    25    20    30
  H     1.08441317 +1  102.4998166 +1 -114.2889989 +1     4     1    16
  H     1.08469512 +1  102.3656804 +1 -114.1750775 +1    17     1    21
  C     1.09285445 +1   39.3516120 +1   36.5939978 +1     7     3     8
  C     1.10366284 +1   41.3662256 +1  -33.9405324 +1    10     3    11